plumed
Question about calling plumed_cmd(plumedmain,"update",NULL) when restarting a simulation
Hello Giovanni,
I have a question about calling plumed_cmd(plumedmain,"update",NULL) when restarting a simulation. I only provide positions and velocities to ESPResSo++ to restart a simulation. The initial force needs to be recomputed before entering the loop of integration. In the recomputing process, plumed_cmd(plumedmain,"update",NULL) will be called once more for the same time step, in addition to the last time it has been called for the last step in the prior simulation. My question is that whether it is correct to do it this way. I tried to compare with Gromacs. Based on the colvar output, this seems to be correct. But I could not find in the Gromacs code, "update" has ever been called.
Best, Bin
Hi, I cannot check the code now but I suspect that there is a small bug here, related to #267. I guess that we have some ad hoc solution implemented that makes gromacs behave correctly although plumed is called an extra time by mistake at the first step after restart. Probably it should be fixed.
